1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-3-(hydroxymethyl)pyrrolidin-3-ol

• ChemBase编号: 482672
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CC(CC1)(O)CO
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCC(C1)(O)CO)N
• InChI: InChI=1S/C13H20N4O2/c1-3-4-10-9(2)15-12(14)16-11(10)17-6-5-13(19,7-17)8-18/h3,18-19H,1,4-8H2,2H3,(H2,14,15,16)
• InChIKey: GHCHEEXLOHNWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-3-(hydroxymethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-3-(hydroxymethyl)pyrrolidin-3-ol
• 别名: 1-(5-allyl-2-amino-6-methylpyrimidin-4-yl)-3-(hydroxymethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.5278225
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.467912
• LogD (pH = 7.4): -0.22818542
• Log P: 0.32380438
• 摩尔折射率: 76.0304 cm^3
• 极化性: 27.600975 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.24
• LOG S: -1.75
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4